sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

C26H43N7NaO17P3S — CID 171394823

IUPACsodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
SMILESCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O.[Na+]
InChIInChI=1S/C26H44N7O17P3S.Na/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33;/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41);/q;+1/p-1/t14-,15+,18+,19+,20-,24+;/m0./s1
InChIKeyRBMNJUUNJDCWPX-SQMXBGDZSA-M
MW873.64 g/mol
LogP-3.92
Rot. Bonds21

About sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 171394823) has the molecular formula C26H43N7NaO17P3S and a molecular weight of 873.64 g/mol. Its IUPAC name is sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
PubChem CID171394823
Molecular FormulaC26H43N7NaO17P3S
Molecular Weight873.64 g/mol
Exact Mass873.15
IUPAC Namesodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
SMILESCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O.[Na+]
InChIInChI=1S/C26H44N7O17P3S.Na/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33;/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41);/q;+1/p-1/t14-,15+,18+,19+,20-,24+;/m0./s1
InChIKeyRBMNJUUNJDCWPX-SQMXBGDZSA-M
XLogP-3.92
TPSA366.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.64
LogP ≤ 5-3.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-methylbutanethioate
CID 172638686
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S,3S)-2-amino-3-methylpentanethioate
CID 155489156
5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-methyl-5-oxopentanoic acid
CID 87206368
S-[2-[3-[[(2R)-4-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-ethylbutanethioate
CID 139024648
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylheptanethioate
CID 174464615
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-ethyl-3-oxobutanethioate
CID 130176454
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(hydroxymethyl)butanethioate
CID 174109776
sodium;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;hydride
CID 172871782
S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
CID 6857822
S-[2-[3-[[(2R)-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
CID 25210474
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (6S)-6-methyl-3,5-dioxooctanethioate
CID 170163680
lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
CID 91872489

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
The IUPAC name of sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 171394823) is sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
The InChIKey is RBMNJUUNJDCWPX-SQMXBGDZSA-M. The full InChI is InChI=1S/C26H44N7O17P3S.Na/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33;/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41);/q;+1/p-1/t14-,15+,18+,19+,20-,24+;/m0./s1.
What are the key properties of sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?
sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 873.64 g/mol, XLogP of -3.92, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 171394823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).